MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02768906

Type: Ionized
Formula: C₁₆H₁₅N₂O₄-

SMILES:

Oc1ccc(cc1)CC(NC(=O)Nc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C16H16N2O4/c19-13-8-6-11(7-9-13)10-14(15(20)21)18-16(22)17-12-4-2-1-3-5-12/h1-9,14,19H,10H2,(H,20,21)(H2,17,18,22)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3575 kcal/mol

Physical Properties
Molecular Weight: 299.306 g/mol	logS: -3.1519	SlogP: 0.87487	Reactive groups: 0

Topological Properties
Globularity: 0.119695	Sterimol/B1: 2.95818	Sterimol/B2: 4.08619	Sterimol/B3: 5.60247
Sterimol/B4: 6.55603	Sterimol/L: 13.3775

Surface and Volume Properties
Accessible surface: 522.005	Positive charged surface: 286.807	Negative charged surface: 235.198	Volume: 279.625
Hydrophobic surface: 346.1	Hydrophilic surface: 175.905

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02768905
PUBCHEM-ZINC01095635